CID 44569192

Chembl468251

Structural Information

Molecular Formula
C31H27N3O4
SMILES
CN1C/C(=C\C2=CC=CO2)/C(=O)[C@]3(C1)[C@H]([C@@H](N[C@]34C5=CC=CC=C5NC4=O)C6=CC=CC=C6)C7=CC=CO7
InChI
InChI=1S/C31H27N3O4/c1-34-18-21(17-22-11-7-15-37-22)28(35)30(19-34)26(25-14-8-16-38-25)27(20-9-3-2-4-10-20)33-31(30)23-12-5-6-13-24(23)32-29(31)36/h2-17,26-27,33H,18-19H2,1H3,(H,32,36)/b21-17+/t26-,27-,30-,31-/m0/s1
InChIKey
KJKWVGQLRSFJEL-XKYUPGDNSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

505.20016 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.20744 216.6
[M+Na]+ 528.18938 224.9
[M-H]- 504.19288 231.5
[M+NH4]+ 523.23398 227.1
[M+K]+ 544.16332 218.8
[M+H-H2O]+ 488.19742 208.6
[M+HCOO]- 550.19836 228.7
[M+CH3COO]- 564.21401 224.6
[M+Na-2H]- 526.17483 208.2
[M]+ 505.19961 214.3
[M]- 505.20071 214.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.